[3-bromo-5-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine

C16H24BrNO3 — CID 114621116

IUPAC[3-bromo-5-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine
SMILESCOc1cc(CN)cc(Br)c1OC1CC(C)(C)OC1(C)C
InChIInChI=1S/C16H24BrNO3/c1-15(2)8-13(16(3,4)21-15)20-14-11(17)6-10(9-18)7-12(14)19-5/h6-7,13H,8-9,18H2,1-5H3
InChIKeyGVICNOPIGQVHOS-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.64
Rot. Bonds4

About [3-bromo-5-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine

[3-bromo-5-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine (PubChem CID 114621116) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is [3-bromo-5-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine
PubChem CID114621116
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name[3-bromo-5-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine
SMILESCOc1cc(CN)cc(Br)c1OC1CC(C)(C)OC1(C)C
InChIInChI=1S/C16H24BrNO3/c1-15(2)8-13(16(3,4)21-15)20-14-11(17)6-10(9-18)7-12(14)19-5/h6-7,13H,8-9,18H2,1-5H3
InChIKeyGVICNOPIGQVHOS-UHFFFAOYSA-N
XLogP3.64
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]-2,2,5,5-tetramethyloxolane
CID 114621665
1-[4-methoxy-3-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]-N-methylmethanamine
CID 114621100
1-[3-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]-N-methylmethanamine
CID 114621099
[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methanamine
CID 43622273
3-(5-bromo-2,3-difluorophenoxy)-2,2,5,5-tetramethyloxolane
CID 107098657
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225
[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine
CID 117460838
(3-bromo-4-chloro-5-methoxyphenyl)methanamine
CID 122129661
[6-methyl-3-(2,2,5,5-tetramethyloxolan-3-yl)oxy-2-pyridinyl]methanamine
CID 114621146
5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol
CID 55053052
[3-bromo-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]methanamine
CID 60889264

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine?
The IUPAC name of [3-bromo-5-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine (CID 114621116) is [3-bromo-5-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine.
What is the SMILES notation for [3-bromo-5-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine?
The canonical SMILES for [3-bromo-5-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine is COc1cc(CN)cc(Br)c1OC1CC(C)(C)OC1(C)C.
What is the InChIKey of [3-bromo-5-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine?
The InChIKey is GVICNOPIGQVHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-15(2)8-13(16(3,4)21-15)20-14-11(17)6-10(9-18)7-12(14)19-5/h6-7,13H,8-9,18H2,1-5H3.
What are the key properties of [3-bromo-5-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine?
[3-bromo-5-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine has a molecular weight of 358.28 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-methoxy-4-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]methanamine is sourced from PubChem (CID 114621116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).